Fig. 3.

Assessment of two-body cut off distance dependence as well as relative performance of fragment and cluster/fragment models on the rms errors (left) and error distributions (right) for the calculated isotropic shifts relative to experiment for all hydrogen (a,b), carbon (c,d) nitrogen (e,f) and oxygen (g,h) structures. Calculations were performed with PBE0 and the locally dense basis defined in Section 3.2. Electrostatic embedding was employed unless otherwise specified. Cluster-based calculations reported in the error distributions (right) use a 4 Å cluster. Error distributions given in (b),(d), (f), and (h) for fragment and cluster/fragment calculations were obtained using a 6 Å two-body cut off.